[gmx-users] MD continuation
d_aghaie at yahoo.com
Mon Jun 11 06:43:13 CEST 2012
I want to make sure about the command that I use. I have MD result for protein simulation MD for 1 ns. I want to continue this simulation for longer time. Check point file should be used for continuation:
grompp -f md.mdp -c md-out.gro -t md.cpt -p topol.top -o md_2.tpr
** md-out.gro is the latest coordinate file that I have after 1 ns MD simulation
** md.cpt is the output of 1 ns simulation
Is this command line enough to get the appropriate run input file for continuation?
Thanks for your time
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